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90761-62-9 molecular structure
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(2S)-2-[(3,5-dinitrophenyl)formamido]-2-phenylacetic acid

ChemBase ID: 146036
Molecular Formular: C15H11N3O7
Molecular Mass: 345.26374
Monoisotopic Mass: 345.05969971
SMILES and InChIs

SMILES:
c1ccc(cc1)[C@@H](C(=O)O)NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
Canonical SMILES:
OC(=O)[C@H](c1ccccc1)NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
InChI:
InChI=1S/C15H11N3O7/c19-14(16-13(15(20)21)9-4-2-1-3-5-9)10-6-11(17(22)23)8-12(7-10)18(24)25/h1-8,13H,(H,16,19)(H,20,21)/t13-/m0/s1
InChIKey:
MIVUDAUOXJDARR-ZDUSSCGKSA-N

Cite this record

CBID:146036 http://www.chembase.cn/molecule-146036.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(3,5-dinitrophenyl)formamido]-2-phenylacetic acid
IUPAC Traditional name
(S)-[(3,5-dinitrophenyl)formamido](phenyl)acetic acid
Synonyms
N-(3,5-Dinitrobenzoyl)-L-α-phenylglycine
S-(+)-N-(3,5-Dinitrobenzoyl)phenylglycine
(S)-(+)-N-(3,5-Dinitrobenzoyl)-α-phenylglycine
(S)-(+)-N-(3,5-Dinitrobenzoyl)phenylglycine
N-(3,5-Dinitrobenzoyl)-L-α-phenylglycine
N-(3,5-二硝基苯甲酰)-L-α-苯基甘氨酸
S-(+)-N-(3,5-二硝基苯甲酰)苯基甘氨酸
(S)-(+)-N-(3,5-二硝基苯甲酰)-α-苯基甘氨酸
(S)-(+)-N-(3,5-二硝基苯甲酰)苯基甘氨酸
N-(3,5-二硝基苯甲酰基)-L-α-苯甘氨酸
CAS Number
90761-62-9
MDL Number
MFCD00064470
Beilstein Number
4719761
PubChem SID
162240235
24856698
PubChem CID
7005111

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7005111 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.3442183  H Acceptors
H Donor LogD (pH = 5.5) -0.6609723 
LogD (pH = 7.4) -1.1747988  Log P 2.3419433 
Molar Refractivity 85.125 cm3 Polarizability 30.908268 Å3
Polar Surface Area 158.04 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
215-217 °C (dec.) expand Show data source
218-220 °C(lit.) expand Show data source
Optical Rotation
[α]20/D +102°, c = 1 in THF expand Show data source
[α]20/D +103±3°, c = 1% in THF expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (sum of enantiomers, HPLC) expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Linear Formula
(O2N)2C6H3CONHCH(C6H5)CO2H expand Show data source
Empirical Formula (Hill Notation)
C15H11N3O7 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 276294 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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